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Gd

Alexandria ALEX

Alex-ID: agm077614464 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Gd
Alex-ID
agm077614464
Elements
1
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
260.33
ų
Cell a
3.5906
Å
Cell b
3.5906
Å
Cell c
23.3160
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Gd
Gd
8.00 · 100.0%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
0.0155
eV/atom
Corrected total energy
-112.5230
eV
Raw total energy
-112.5230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
13.7254
Total magnetisation
-29.4058
μB

Additional Information

Prototype ID

A_1048_spg194

Decomposition

Gd

Computed at

2025-03-25 06:24:02

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm077614464).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm077614464
data_agm077614464
_cell_length_a     3.59059
_cell_length_b     3.59059
_cell_length_c     23.31596
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       260.32519
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Gd1 Gd 0.33333 0.66667 0.87461 1.00000
  Gd2 Gd 0.66667 0.33333 0.12539 1.00000
  Gd3 Gd 0.66667 0.33333 0.37461 1.00000
  Gd4 Gd 0.33333 0.66667 0.62539 1.00000
  Gd5 Gd 0.00000 0.00000 0.00000 1.00000
  Gd6 Gd 0.00000 0.00000 0.50000 1.00000
  Gd7 Gd 0.33333 0.66667 0.25000 1.00000
  Gd8 Gd 0.66667 0.33333 0.75000 1.00000
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